1-(2-benzyl-1,3-dioxol-4-yl)cyclopropane-1-carboxylic acid

C14H14O4 — CID 66877108

IUPAC1-(2-benzyl-1,3-dioxol-4-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C2=COC(Cc3ccccc3)O2)CC1
InChIInChI=1S/C14H14O4/c15-13(16)14(6-7-14)11-9-17-12(18-11)8-10-4-2-1-3-5-10/h1-5,9,12H,6-8H2,(H,15,16)
InChIKeyAJEBEJONKPPICR-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.31
Rot. Bonds4

About 1-(2-benzyl-1,3-dioxol-4-yl)cyclopropane-1-carboxylic acid

1-(2-benzyl-1,3-dioxol-4-yl)cyclopropane-1-carboxylic acid (PubChem CID 66877108) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 1-(2-benzyl-1,3-dioxol-4-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-benzyl-1,3-dioxol-4-yl)cyclopropane-1-carboxylic acid
PubChem CID66877108
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name1-(2-benzyl-1,3-dioxol-4-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C2=COC(Cc3ccccc3)O2)CC1
InChIInChI=1S/C14H14O4/c15-13(16)14(6-7-14)11-9-17-12(18-11)8-10-4-2-1-3-5-10/h1-5,9,12H,6-8H2,(H,15,16)
InChIKeyAJEBEJONKPPICR-UHFFFAOYSA-N
XLogP2.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-benzyl-1,3-dioxol-4-yl)-2-bromoethanone
CID 87886557
[3-(2-benzyl-1,3-dioxol-4-yl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 57205553
ethyl 2-(2-benzyl-1,3-dioxol-4-yl)-2-oxoacetate
CID 69342043
dimethyl 2-[1-(2-benzyl-1,3-dioxol-4-yl)aziridin-1-ium-1-yl]but-2-enedioate
CID 123876753
methyl (2R)-2-[(2-benzyl-1,3-dioxole-4-carbonyl)amino]hexanoate
CID 66772804
2-[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]ethylamino]acetamide;dihydrochloride
CID 69277260
3-[(2-benzyl-1,3-dioxol-4-yl)oxy]-9-azabicyclo[3.3.1]nonane
CID 57485145
4-(2-benzyl-1,3-dioxol-4-yl)-1,2,3,6-tetrahydropyridine;hydrochloride
CID 70657429
ethyl 2-[4-(2-benzyl-1,3-dioxole-4-carbonyl)piperidin-1-yl]acetate
CID 71227511
4-benzyl-1-(2,3-difluorophenyl)cyclohexane-1-carboxylic acid
CID 70133181
3-(2-benzyl-1,3-dioxol-4-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one
CID 70155298
1-benzylcyclopropane-1-carboxylic acid
CID 562561

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzyl-1,3-dioxol-4-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(2-benzyl-1,3-dioxol-4-yl)cyclopropane-1-carboxylic acid (CID 66877108) is 1-(2-benzyl-1,3-dioxol-4-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(2-benzyl-1,3-dioxol-4-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(2-benzyl-1,3-dioxol-4-yl)cyclopropane-1-carboxylic acid is O=C(O)C1(C2=COC(Cc3ccccc3)O2)CC1.
What is the InChIKey of 1-(2-benzyl-1,3-dioxol-4-yl)cyclopropane-1-carboxylic acid?
The InChIKey is AJEBEJONKPPICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c15-13(16)14(6-7-14)11-9-17-12(18-11)8-10-4-2-1-3-5-10/h1-5,9,12H,6-8H2,(H,15,16).
What are the key properties of 1-(2-benzyl-1,3-dioxol-4-yl)cyclopropane-1-carboxylic acid?
1-(2-benzyl-1,3-dioxol-4-yl)cyclopropane-1-carboxylic acid has a molecular weight of 246.26 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzyl-1,3-dioxol-4-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 66877108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).